CHEBI:31696 - indocyanine green

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name indocyanine green
ChEBI ID CHEBI:31696
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C43H47N2NaO6S2
Net Charge 0
Average Mass 774.96493
Monoisotopic Mass 774.277
InChI InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
InChIKey MOFVSTNWEDAEEK-UHFFFAOYSA-M
SMILES [Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C
Roles Classification
Biological Role(s): xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
(via 1,1-diunsubstituted alkanesulfonate )
Application(s): dye

(via cyanine dye )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing indocyanine green (CHEBI:31696) is a 1,1-diunsubstituted alkanesulfonate (CHEBI:62081)
indocyanine green (CHEBI:31696) is a benzoindole (CHEBI:38111)
indocyanine green (CHEBI:31696) is a cyanine dye (CHEBI:37960)
IUPAC Name
sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate
Synonyms Sources
Cardio-Green ChemIDplus
Fox Green ChemIDplus
indocyanine green ChemIDplus
Database Links Databases
D01342 KEGG DRUG
Indocyanine_Green Wikipedia
View more database links
Registry Numbers Types Sources
3599-32-4 CAS Registry Number ChemIDplus
4115884 Beilstein Registry Number Beilstein
Last Modified
22 February 2017